MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03646181

Type: Neutral
Formula: C₂₃H₂₉N₃O

SMILES:

O(CCCCCC)c1ccc(cc1)-c1c2CCCCCc2nc(N)c1C#N

InChI:

InChI=1/C23H29N3O/c1-2-3-4-8-15-27-18-13-11-17(12-14-18)22-19-9-6-5-7-10-21(19)26-23(25)20(22)16-24/h11-14H,2-10,15H2,1H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.83 kcal/mol

Physical Properties
Molecular Weight: 363.505 g/mol	logS: -6.66524	SlogP: 5.43042	Reactive groups: 0

Topological Properties
Globularity: 0.0361139	Sterimol/B1: 2.94578	Sterimol/B2: 4.34069	Sterimol/B3: 4.82237
Sterimol/B4: 7.16175	Sterimol/L: 20.0697

Surface and Volume Properties
Accessible surface: 685.709	Positive charged surface: 490.338	Negative charged surface: 193.502	Volume: 379.75
Hydrophobic surface: 520.113	Hydrophilic surface: 165.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.